Structure of molecule 27352

Molecule card · MolClass #27352

24836753

24836753: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24836753Antifungal Pump Inhibitors · compound_name
24836753Mitochondrial Fusion · compound_name
MolClass ID
27352
InChIKey
KWKWMNALQRRFJP-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1ccc(cc1)COn3nnc2ccccc23
Standard InChI
InChI=1S/C13H10N4O3/c18-17(19)11-7-5-10(6-8-11)9-20-16-13-4-2-1-3-12(13)14-15-16/h1-8H,9H2
Stored Murcko scaffold
n1nn(OCc2ccccc2)c3ccccc13

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
83.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.244 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.711
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24836753

  • Mitochondrial Fusion

    Dataset #19 · 24836753